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ENAMINE-ZINC04254729

 MMsINC code: MMs01537430
Type: Neutral
Formula: C18H18Cl2N4OS
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C18H18Cl2N4OS/c1-11(2)9-24-15-6-4-3-5-14(15)22-18(24)26-10-16(25)23-17-13(20)7-12(19)8-21-17/h3-8,11H,9-10H2,1-2H3,(H,21,23,25)

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Potential Energy
Epot(MMFF94)=65.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.341 g/mol  logS: -6.57061  SlogP: 5.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220636  Sterimol/B1: 2.04189  Sterimol/B2: 3.04259  Sterimol/B3: 3.47523
  Sterimol/B4: 9.61346  Sterimol/L: 19.1747 
 
 Surface and Volume Properties
  Accessible surface: 654.759  Positive charged surface: 348.136  Negative charged surface: 306.623  Volume: 358.75
  Hydrophobic surface: 520.081  Hydrophilic surface: 134.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.